Structure Database (LMSD)

Systematic Name
12-methyl-3E-tridecenenitrile
Synonyms
LM ID
LMFA09000011
Formula
C14H25N
Exact Mass
Calculate m/z
207.198699
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty nitriles [FA09]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Micromonospora echinospora (#1877)
Actinomycetes (#1760)
Long-Chain Alkyl Cyanides: Unprecedented Volatile Compounds Released by Pseudomonas and Micromonospora Bacteria.,
Angew Chem Int Ed Engl, 2017
Pubmed ID: 28276609

String Representations

InChiKey (Click to copy)
RKWOPJGPDIRMKB-VQHVLOKHSA-N
InChi (Click to copy)
InChI=1S/C14H25N/c1-14(2)12-10-8-6-4-3-5-7-9-11-13-15/h7,9,14H,3-6,8,10-12H2,1-2H3/b9-7+
SMILES (Click to copy)
C(C/C=C/CCCCCCCC(C)C)#N

Other Databases

PubChem CID
139591507

Calculated Physicochemical Properties

Heavy Atoms 15
Rings 0
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 253.84
Topological Polar Surface Area 23.79
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 4.84
Molar Refractivity 66.53

Admin

Created at
12th May 2021
Updated at
13th May 2021